Bovine Metabolome Database: Showing metabocard for Propyl formate (BMDB0040253)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:41:22 UTC

Update Date

2020-06-04 19:33:33 UTC

BMDB ID

BMDB0040253

Secondary Accession Numbers

BMDB40253

Metabolite Identification

Common Name

Propyl formate

Description

Propyl formate, also known as fema 2943 or HCOOCH2CH2CH3, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Propyl formate exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Propyl formic acid	Generator
FEMA 2943	HMDB
Formiate de propyle	HMDB
Formic acid, propyl ester	HMDB
HCOOCH2CH2CH3	HMDB
N-Propyl formate	HMDB
N-Propyl methanoate	HMDB
Propyl ester OF formic acid	HMDB
Propyl formates	HMDB
Propyl methanoate	HMDB
Propylester kyseliny mravenci	HMDB

Chemical Formula

C₄H₈O₂

Average Molecular Weight

88.1051

Monoisotopic Molecular Weight

88.0524295

IUPAC Name

propyl formate

Traditional Name

propyl formate

CAS Registry Number

110-74-7

SMILES

CCCOC=O

InChI Identifier

InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3

InChI Key

KFNNIILCVOLYIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Status

Detected and Quantified

Origin

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cytoplasm

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-92.9 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	22 mg/mL at 22 °C	Not Available
LogP	0.83	Not Available

Predicted Properties

Property	Value	Source
logP	0.93	ALOGPS
logP	0.75	ChemAxon
logS	0.09	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	22.19 m³·mol⁻¹	ChemAxon
Polarizability	9.3 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000x-9000000000-01e41fef56d5b1410091	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000x-9000000000-172df0b26fbf2ba1be88	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000x-9000000000-01e41fef56d5b1410091	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000x-9000000000-172df0b26fbf2ba1be88	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-9000000000-f45ca8c92f103153c362	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000l-9000000000-ab68bd02df5cc6eaa043	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-916d73b8578d59326203	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-bff9220df8f7824797aa	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-0243c2852b58619fd510	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9000000000-bd4c0aed32d4742b8a0a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a215717636fb72fb2773	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9000000000-6b26e0a73a2a0b090c7c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-e90936dc4b6079eab50d	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000000000-c7bec311c96af196bdbd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-00d608ff3b7d8747bb67	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-4b93536ddd3b6c0bcfcb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-b88ffd58daedceb450d7	View in MoNA

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Milk

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected and Quantified	1.45 +/- 0.76 mg/100g dry matter content	Not Specified	Not Specified	Normal	Brigitta Gaspardo...	details
Milk	Detected and Quantified	2.3 +/- 3.29 mg/100g dry matter content	Not Specified	Not Specified	Normal	Brigitta Gaspardo...	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0040253

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019970

KNApSAcK ID

Not Available

Chemspider ID

7782

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8073

PDB ID

Not Available

ChEBI ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Brigitta Gaspardo, Giuseppe Procida, Saša Volarič, Sandy Sgorlon & Bruno Stefanon (2009). Brigitta Gaspardo et al. Determination of volatile fractions in raw milk and ripened cheese by means of GC-MS. Results of a survey performed in the marginal area between Italy and Slovenia. Italian Jounal of Animal Science Vol 8, 377-390, 2009. Italian Journal of Animal Science .

Showing metabocard for Propyl formate (BMDB0040253)

Structure for BMDB0040253 (Propyl formate)